GENERAL INFO

Title: 000271322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN5O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1500.98591748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3187 -6.0563 0.1443 7.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7938 -124.1628 -149.6926 5.0579 -0.1196 -0.6356

JOB |

Energies

Energy Value Units
SCF Done: -1500.98589203 Eh
Zero-point correction 0.280692 Eh
Thermal correction to Energy 0.302353 Eh
Thermal correction to Enthalpy 0.303298 Eh
Thermal correction to Gibbs Free Energy 0.225648 Eh
Sum of electronic and zero-point Energies -1500.705200 Eh
Sum of electronic and thermal Energies -1500.683539 Eh
Sum of electronic and thermal Enthalpies -1500.682595 Eh
Sum of electronic and thermal Free Energies -1500.760244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5470 5.8885 0.0155 7.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3504 -121.4944 -149.7084 3.1476 -0.0220 0.0160

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